ChemSpider 2D Image | 1-{5-Hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]-4-methoxyphenyl}-3-phenyl-1-propanone | C22H29NO5

1-{5-Hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]-4-methoxyphenyl}-3-phenyl-1-propanone

  • Molecular FormulaC22H29NO5
  • Average mass387.469 Da
  • Monoisotopic mass387.204559 Da
  • ChemSpider ID113518

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-{5-Hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]-4-methoxyphenyl}-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-{5-Hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]-4-methoxyphenyl}-3-phenyl-1-propanone [ACD/IUPAC Name]
1-{5-Hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]-4-méthoxyphényl}-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(5-hydroxy-2-(2-hydroxy-3-(propylamino)propoxy)-4-methoxyphenyl)-3-phenyl-
1-Propanone, 1-[5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]-4-methoxyphenyl]-3-phenyl- [ACD/Index Name]
1-{5-HYDROXY-2-[2-HYDROXY-3-(PROPYLAMINO)PROPOXY]-4-METHOXYPHENYL}-3-PHENYLPROPAN-1-ONE
102059-09-6 [RN]
5-Hydroxy-4-methoxypropafenone

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LU 45032 [DBID]
LU-45032 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 591.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.8±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 14.60
Polar Surface Area: 88 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 333.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-013  (Modified Grain method)
    Subcooled liquid VP: 3.76E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  177.5
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3680.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-021  atm-m3/mole
   Group Method:   8.29E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.157E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -18.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4449
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5253
   Biowin6 (MITI Non-Linear Model):   0.2367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4243
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.01E-009 Pa (3.76E-011 mm Hg)
  Log Koa (Koawin est  ): 21.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  598 
       Octanol/air (Koa) model:  3.21E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.2567 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.365 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3342
      Log Koc:  3.524 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.096 (BCF = 0.8011)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.39E+016  hours   (5.793E+014 days)
    Half-Life from Model Lake : 1.517E+017  hours   (6.319E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.29e-008       0.979        1000       
   Water     14.3            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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